Gaussian 09 GINC-KIMIK2019 CBGUSER 000292264 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-970.inp" -scrdir="/scratch/" chk=000292264.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 4 12 24 13 25 7 9 10 14 8 9 11 15 8 12 16 13 17 18 19 11 20 21 22 23 1.2204 1.2204 1.4016 1.4023 1.0246 1.4023 1.0246 1.569 1.5529 1.5532 1.0981 1.569 1.5529 1.5532 1.0981 1.5558 1.5099 1.1174 1.5099 1.1174 1.0969 1.0974 1.553 1.0991 1.1013 1.1013 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 12 3 3 13 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 18 5 5 5 11 11 20 6 6 6 10 10 22 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 24 24 13 25 25 9 10 14 10 14 14 9 11 15 11 15 15 8 12 16 12 16 16 7 13 17 13 17 17 6 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 7 7 4 8 8 123.2424 116.1487 120.6024 123.2431 116.1494 120.6036 101.6661 107.4558 113.3909 101.9242 116.5027 114.4657 101.6664 107.4554 113.3909 101.924 116.5028 114.4657 103.1657 109.7143 110.1895 117.2623 109.8282 106.6187 103.1661 109.7164 110.1891 117.2625 109.828 106.6168 93.9482 114.1619 113.6666 114.1615 113.6666 107.1024 103.3548 112.4619 110.7989 112.3298 111.506 106.5022 103.3547 110.7991 112.4618 111.5062 112.3298 106.5022 115.9521 124.5594 119.484 115.9521 124.5594 119.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 24 24 4 4 24 24 3 3 25 25 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 5 5 5 12 12 12 16 16 16 5 5 8 8 16 16 6 6 7 7 17 17 5 5 5 20 20 20 21 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 4 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 25 13 25 1 7 1 7 2 8 2 8 8 12 16 8 12 16 8 12 16 6 18 19 6 18 19 6 18 19 11 20 21 11 20 21 11 20 21 7 13 17 7 13 17 7 13 17 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 6 13 17 6 13 17 6 13 17 1 3 1 3 1 3 2 4 2 4 2 4 6 22 23 6 22 23 6 22 23 0.0864 -179.1883 179.157 -0.1177 179.4547 -1.2827 0.4239 179.6865 -179.5382 1.1559 -0.2946 -179.6005 35.4222 -90.2778 152.6274 -71.2016 163.0985 46.0037 161.279 35.5791 -81.5157 -55.8011 62.9263 -173.8073 55.0937 173.8211 -62.9124 -179.5762 -60.8488 62.4177 71.3346 -50.045 -169.1124 -35.1076 -156.4871 84.4454 -161.7742 76.8462 -42.2212 -35.4198 90.2817 -152.6248 71.2038 -163.0947 -46.0012 -161.277 -35.5755 81.518 55.8002 -62.9275 173.8063 -55.0943 -173.822 62.9118 179.5756 60.8479 -62.4183 -71.3333 169.1134 50.046 35.1091 -84.4442 156.4884 161.7757 42.2225 -76.8449 -0.0014 -120.686 117.458 120.6802 -0.0044 -121.8604 -117.4612 121.8542 -0.0018 -62.4517 118.3535 -179.6348 1.1704 56.8592 -122.3357 62.4485 -118.3093 179.6337 -1.1241 -56.8619 122.3802 -0.0009 119.065 -121.4693 121.4677 -119.4664 -0.0006 -119.0665 -0.0007 119.4651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5055 LenP2D= 18059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.48D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00657 0.00957 0.00980 0.01404 0.01440 0.01509 0.01540 0.02217 0.02697 0.02991 0.03025 0.03304 0.03927 0.04150 0.04237 0.04384 0.04507 0.04895 0.05104 0.05291 0.05292 0.05486 0.05727 0.06353 0.06544 0.06762 0.06762 0.07236 0.07313 0.09067 0.09403 0.10023 0.10040 0.11577 0.16000 0.16264 0.16446 0.17550 0.22136 0.22182 0.22538 0.23699 0.23957 0.24998 0.25476 0.26372 0.26713 0.27355 0.28334 0.30639 0.31228 0.31833 0.31898 0.33540 0.33543 0.33727 0.33781 0.33888 0.33919 0.33993 0.34048 0.40323 0.43557 0.43611 0.43668 0.45513 0.75120 0.95208 RFO step: Lambda=-1.31106367D-05. 1 2 3 0.00189218 0.00000576 0.00000000 0.00000704 0.00000576 0.00000576 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.40119 2.40119 2.68246 2.61238 1.93251 2.61238 1.93251 2.96927 2.93928 2.94330 2.07976 2.96928 2.93928 2.94329 2.07976 2.98389 2.88591 2.08935 2.88590 2.08934 2.08829 2.08635 2.97864 2.08763 2.08756 2.08756 2.08763 2.17769 2.03652 2.06896 2.17769 2.03652 2.06896 1.77324 1.88245 1.95807 1.77546 2.05076 2.00018 1.77324 1.88244 1.95807 1.77546 2.05076 2.00018 1.79776 1.93454 1.90655 2.05334 1.93713 1.83335 1.79777 1.93460 1.90653 2.05335 1.93713 1.83330 1.65107 1.98590 1.96737 1.98589 1.96737 1.89876 1.80072 1.95427 1.92439 1.96923 1.93992 1.87591 1.80072 1.92439 1.95427 1.93992 1.96923 1.87591 2.08398 2.14715 2.05200 2.08398 2.14715 2.05200 0.00056 -3.13697 3.13601 -0.00152 3.13314 -0.01960 -0.00220 3.12824 -3.13400 0.01875 0.00346 -3.12697 0.61397 -1.59722 2.67400 -1.24490 2.82710 0.81514 2.81928 0.60809 -1.40387 -0.97501 1.09369 -3.01684 0.96652 3.03522 -1.07530 -3.11802 -1.04932 1.12334 1.24697 -0.87548 -2.96319 -0.61034 -2.73279 1.46268 -2.84189 1.31884 -0.76887 -0.61392 1.59732 -2.67395 1.24494 -2.82701 -0.81509 -2.81924 -0.60800 1.40391 0.97499 -1.09371 3.01682 -0.96654 -3.03524 1.07529 3.11801 1.04931 -1.12335 -1.24695 2.96322 0.87551 0.61037 -1.46266 2.73282 2.84192 0.76890 -1.31881 -0.00003 -2.13328 2.03840 2.13313 -0.00012 -2.11162 -2.03847 2.11146 -0.00004 -1.07370 2.07948 -3.13519 0.01799 0.98341 -2.14660 1.07406 -2.07912 3.13561 -0.01757 -0.98303 2.14697 -0.00001 2.06218 -2.11233 2.11230 -2.10869 -0.00002 -2.06221 -0.00002 2.10866 -0.00117 -0.00117 0.00041 0.00116 -0.00011 0.00116 -0.00011 0.00030 0.00004 0.00006 -0.00012 0.00030 0.00004 0.00006 -0.00012 0.00007 -0.00005 -0.00006 -0.00005 -0.00006 0.00006 0.00005 -0.00029 0.00001 0.00005 0.00005 0.00001 -0.00015 0.00017 -0.00002 -0.00015 0.00017 -0.00002 0.00007 0.00012 -0.00003 -0.00003 -0.00004 -0.00006 0.00007 0.00012 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00011 0.00008 0.00021 -0.00006 -0.00007 -0.00006 -0.00011 0.00008 0.00021 -0.00006 -0.00007 -0.00011 0.00006 0.00006 0.00006 0.00006 -0.00011 0.00002 -0.00001 0.00007 0.00000 -0.00002 -0.00005 0.00002 0.00007 -0.00001 -0.00002 0.00000 -0.00005 0.00021 -0.00014 -0.00006 0.00021 -0.00014 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00014 0.00012 -0.00012 0.00014 0.00014 -0.00012 0.00012 -0.00014 0.00006 -0.00009 0.00000 0.00004 -0.00012 -0.00003 0.00004 -0.00011 -0.00002 -0.00006 -0.00004 -0.00009 0.00007 0.00010 0.00005 -0.00006 -0.00003 -0.00008 0.00002 0.00002 0.00004 -0.00008 -0.00008 -0.00006 0.00004 0.00004 0.00006 -0.00006 0.00009 0.00000 -0.00004 0.00012 0.00003 -0.00004 0.00012 0.00002 0.00006 0.00004 0.00009 -0.00007 -0.00010 -0.00005 0.00006 0.00003 0.00008 -0.00002 -0.00004 -0.00002 0.00008 0.00006 0.00008 -0.00004 -0.00006 -0.00004 0.00000 0.00006 0.00004 -0.00006 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00015 -0.00012 0.00017 -0.00011 0.00016 -0.00012 -0.00015 0.00012 -0.00017 0.00011 -0.00016 0.00012 0.00000 0.00008 0.00001 -0.00001 0.00007 0.00000 -0.00008 0.00000 -0.00007 -0.00222 -0.00222 0.00033 0.00295 0.00018 0.00295 0.00018 0.00102 0.00013 0.00021 -0.00018 0.00103 0.00013 0.00021 -0.00018 -0.00024 0.00091 -0.00033 0.00091 -0.00033 0.00057 0.00038 -0.00096 0.00047 0.00030 0.00030 0.00047 0.00081 0.00004 -0.00086 0.00081 0.00004 -0.00086 0.00011 0.00115 0.00054 -0.00019 -0.00084 -0.00063 0.00011 0.00116 0.00054 -0.00019 -0.00084 -0.00063 -0.00023 -0.00043 0.00002 0.00129 -0.00131 0.00056 -0.00023 -0.00044 0.00003 0.00128 -0.00131 0.00057 -0.00064 0.00002 0.00071 0.00002 0.00072 -0.00072 -0.00004 -0.00015 0.00036 0.00017 0.00068 -0.00094 -0.00004 0.00036 -0.00015 0.00068 0.00017 -0.00094 0.00044 0.00157 -0.00205 0.00044 0.00157 -0.00205 0.00019 0.00165 -0.00160 -0.00014 -0.00386 0.00375 -0.00204 0.00557 0.00368 -0.00400 0.00219 -0.00548 0.00046 -0.00070 -0.00115 0.00026 -0.00090 -0.00135 -0.00018 -0.00135 -0.00179 -0.00055 -0.00087 -0.00124 0.00066 0.00034 -0.00004 -0.00083 -0.00115 -0.00153 -0.00014 -0.00024 0.00080 -0.00056 -0.00065 0.00038 0.00103 0.00093 0.00197 -0.00048 0.00068 0.00113 -0.00027 0.00088 0.00133 0.00017 0.00133 0.00178 0.00055 0.00087 0.00125 -0.00066 -0.00034 0.00004 0.00083 0.00115 0.00153 0.00014 -0.00080 0.00024 0.00055 -0.00039 0.00065 -0.00103 -0.00197 -0.00093 0.00001 -0.00003 -0.00067 0.00006 0.00003 -0.00062 0.00069 0.00066 0.00001 0.00461 -0.00330 0.00434 -0.00357 0.00473 -0.00317 -0.00462 0.00336 -0.00437 0.00361 -0.00476 0.00323 0.00000 0.00072 0.00012 -0.00011 0.00061 0.00000 -0.00072 0.00000 -0.00060 -0.00016 -0.00016 0.00052 0.00045 -0.00034 0.00046 -0.00034 -0.00002 -0.00003 -0.00008 -0.00013 -0.00002 -0.00004 -0.00008 -0.00013 0.00001 -0.00109 0.00026 -0.00109 0.00026 -0.00038 -0.00025 -0.00025 -0.00036 -0.00014 -0.00014 -0.00036 -0.00067 0.00051 0.00016 -0.00068 0.00051 0.00016 0.00013 -0.00009 0.00044 -0.00016 -0.00033 -0.00002 0.00013 -0.00009 0.00044 -0.00016 -0.00033 -0.00002 0.00000 -0.00024 0.00042 -0.00017 0.00023 -0.00018 0.00001 -0.00023 0.00042 -0.00017 0.00022 -0.00019 0.00004 0.00016 0.00021 0.00016 0.00021 -0.00065 0.00005 0.00008 0.00050 -0.00023 -0.00020 -0.00017 0.00005 0.00050 0.00009 -0.00020 -0.00023 -0.00018 0.00030 -0.00114 0.00084 0.00030 -0.00114 0.00084 -0.00018 -0.00030 0.00028 0.00016 -0.00019 0.00005 -0.00065 -0.00042 0.00032 0.00020 0.00044 0.00031 -0.00012 0.00023 0.00034 0.00003 0.00038 0.00049 -0.00019 0.00015 0.00027 0.00022 0.00047 -0.00011 0.00012 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-0.00460 0.00351 -0.00497 0.00315 0.00000 0.00123 0.00010 -0.00010 0.00114 0.00000 -0.00124 0.00000 -0.00114 2.39881 2.39881 2.68330 2.61579 1.93236 2.61579 1.93236 2.97028 2.93937 2.94343 2.07944 2.97028 2.93937 2.94343 2.07945 2.98365 2.88574 2.08928 2.88573 2.08928 2.08848 2.08648 2.97743 2.08774 2.08771 2.08771 2.08774 2.17782 2.03708 2.06827 2.17782 2.03708 2.06827 1.77349 1.88352 1.95905 1.77511 2.04958 1.99954 1.77349 1.88351 1.95905 1.77511 2.04959 1.99953 1.79754 1.93387 1.90699 2.05445 1.93605 1.83373 1.79755 1.93393 1.90698 2.05446 1.93605 1.83368 1.65047 1.98608 1.96830 1.98607 1.96830 1.89739 1.80074 1.95421 1.92524 1.96917 1.94040 1.87479 1.80073 1.92524 1.95421 1.94040 1.96917 1.87479 2.08475 2.14762 2.05081 2.08475 2.14762 2.05081 0.00057 -3.13561 3.13468 -0.00149 3.12909 -0.01580 -0.00490 3.13339 -3.12999 0.01495 0.00610 -3.13215 0.61431 -1.59770 2.67319 -1.24460 2.82657 0.81428 2.81891 0.60690 -1.40540 -0.97534 1.09329 -3.01819 0.96730 3.03593 -1.07554 -3.11910 -1.05047 1.12124 1.24683 -0.87552 -2.96236 -0.61095 -2.73330 1.46305 -2.84036 1.32047 -0.76637 -0.61427 1.59779 -2.67314 1.24464 -2.82649 -0.81423 -2.81887 -0.60681 1.40544 0.97532 -1.09331 3.01817 -0.96731 -3.03595 1.07553 3.11909 1.05045 -1.12125 -1.24681 2.96239 0.87555 0.61097 -1.46302 2.73333 2.84039 0.76640 -1.32044 -0.00003 -2.13292 2.03831 2.13278 -0.00011 -2.11207 -2.03837 2.11192 -0.00004 -1.06910 2.07592 -3.13055 0.01447 0.98841 -2.14976 1.06950 -2.07557 3.13101 -0.01406 -0.98799 2.15013 -0.00002 2.06341 -2.11224 2.11220 -2.10755 -0.00002 -2.06345 -0.00002 2.10752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001173 0.000200 0.009811 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564871e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 4 12 24 13 25 7 9 10 14 8 9 11 15 8 12 16 13 17 18 19 11 20 21 22 23 1.2707 1.2707 1.4195 1.3824 1.0226 1.3824 1.0226 1.5713 1.5554 1.5575 1.1006 1.5713 1.5554 1.5575 1.1006 1.579 1.5272 1.1056 1.5272 1.1056 1.1051 1.1041 1.5762 1.1047 1.1047 1.1047 1.1047 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 12 3 3 13 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 18 5 5 5 11 11 20 6 6 6 10 10 22 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 24 24 13 25 25 9 10 14 10 14 14 9 11 15 11 15 15 8 12 16 12 16 16 7 13 17 13 17 17 6 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 7 7 4 8 8 124.7724 116.6842 118.5425 124.7725 116.6842 118.5429 101.5992 107.8567 112.1889 101.7263 117.4997 114.6021 101.5994 107.856 112.1894 101.7262 117.4999 114.6019 103.0041 110.8411 109.2372 117.6478 110.9893 105.0435 103.0046 110.8445 109.2364 117.6483 110.9892 105.0402 94.5993 113.7837 112.7221 113.7834 112.7222 108.7907 103.1737 111.9713 110.2592 112.8285 111.1492 107.4816 103.1736 110.2592 111.9714 111.1493 112.8287 107.4815 119.4033 123.0227 117.5707 119.4034 123.0225 117.5709 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 24 24 4 4 24 24 3 3 25 25 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 5 5 5 12 12 12 16 16 16 5 5 8 8 16 16 6 6 7 7 17 17 5 5 5 20 20 20 21 21 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 4 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 13 25 13 25 1 7 1 7 2 8 2 8 8 12 16 8 12 16 8 12 16 6 18 19 6 18 19 6 18 19 11 20 21 11 20 21 11 20 21 7 13 17 7 13 17 7 13 17 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 6 13 17 6 13 17 6 13 17 1 3 1 3 1 3 2 4 2 4 2 4 6 22 23 6 22 23 6 22 0.0322 -179.735 179.6803 -0.0869 179.5159 -1.1228 -0.1261 179.2351 -179.5647 1.0744 0.1985 -179.1624 35.1777 -91.5141 153.209 -71.3273 161.9809 46.704 161.5328 34.841 -80.4359 -55.8641 62.6636 -172.8521 55.3778 173.9056 -61.6102 -178.6495 -60.1217 64.3625 71.4462 -50.1614 -169.7783 -34.97 -156.5776 83.8055 -162.8285 75.5639 -44.053 -35.1749 91.5197 -153.206 71.3299 -161.9755 -46.7012 -161.5306 -34.836 80.4383 55.8629 -62.6651 172.8508 -55.3784 -173.9064 61.6095 178.6491 60.121 -64.363 -71.4448 169.7797 50.1629 34.9714 -83.804 156.5791 162.8299 44.0545 -75.5624 -0.0017 -122.2279 116.7917 122.2196 -0.0067 -120.9871 -116.7958 120.978 -0.0024 -61.5184 119.1453 -179.6329 1.0308 56.3454 -122.9909 61.5393 -119.1248 179.6574 -1.0067 -56.3234 123.0126 -0.0008 118.1541 -121.0278 121.0261 -120.819 -0.0009 -118.1559 -0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360012 0.000000 2.225691 3.530743 0.000000 3.530735 2.225688 1.401568 0.000000 3.046218 4.631398 3.582428 4.001756 0.000000 4.631364 3.046236 4.001995 3.582117 2.270553 0.000000 2.420655 3.768106 2.516021 2.917347 1.569047 2.448350 0.000000 3.768102 2.420657 2.917344 2.516023 2.448344 1.569047 1.555786 0.000000 3.951145 3.951217 3.714805 3.714327 1.552948 1.552950 2.420532 2.420539 0.000000 4.358138 5.226612 4.914460 5.130970 1.553224 2.436950 2.517243 2.958478 2.412656 0.000000 5.226624 4.358120 5.131135 4.914278 2.436954 1.553222 2.958505 2.517236 2.412652 1.553028 0.000000 1.220396 4.152418 1.402310 2.466921 2.517918 3.607359 1.509867 2.617667 3.174557 3.836569 4.391314 0.000000 4.152416 1.220398 2.466925 1.402306 3.607404 2.517950 2.617669 1.509866 3.174641 4.391318 3.836572 2.939023 0.000000 2.723732 5.533330 3.836117 4.558435 1.098145 3.321613 2.244088 3.430676 2.267063 2.243039 3.428249 2.650989 4.443927 0.000000 5.533278 2.723749 4.558679 3.835729 3.321613 1.098145 3.430675 2.244088 2.267065 3.428248 2.243037 4.443864 2.651014 4.328104 0.000000 2.709045 4.443059 3.222284 3.691546 2.218227 3.189706 1.117355 2.201877 3.375278 2.644962 3.254130 2.119712 3.360553 2.742062 4.187292 0.000000 4.443083 2.709032 3.691369 3.222531 3.189675 2.218223 2.201876 1.117357 3.375273 3.254060 2.644930 3.360589 2.119688 4.187265 2.742073 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154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85926 0.96807 0.84311 1.27458 1.06762 1.07357 0.44015 0.20207 0.37406 1.13242 0.85926 0.96807 0.84312 1.27457 1.06761 1.07360 0.44016 0.20206 0.37407 1.15919 0.83111 0.83074 0.71101 1.02372 0.86303 1.20328 0.20076 0.06937 0.44597 1.15919 0.83111 0.83074 0.71099 1.02368 0.86304 1.20333 0.20070 0.06938 0.44602 1.17438 0.81406 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0.0045 -3.6184 -0.0001 66.3357 -0.0088 6.3006 -25.5980 0.0176 -17.0311 3.8068 -0.0043 -3.6822 0.0041 -1191.5894 -1202.2151 -251.0584 0.0371 -29.0805 -0.0035 -0.0512 7.2207 -0.0208 -416.4266 -271.5816 -198.7384 0.0087 -2.7160 -0.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526429 0.000000 2.291378 3.618725 0.000000 3.618720 2.291380 1.419494 0.000000 3.085486 4.707017 3.583580 4.010815 0.000000 4.706846 3.085711 4.010867 3.583471 2.286157 0.000000 2.462073 3.845523 2.489487 2.904986 1.571272 2.465518 0.000000 3.845522 2.462067 2.904980 2.489484 2.465507 1.571276 1.579004 0.000000 4.019128 4.019492 3.736426 3.736294 1.555399 1.555398 2.423003 2.423010 0.000000 4.387189 5.287635 4.912346 5.134981 1.557526 2.455479 2.528962 2.980671 2.414512 0.000000 5.287563 4.387272 5.135029 4.912282 2.455484 1.557523 2.980703 2.528953 2.414507 1.576228 0.000000 1.270656 4.263045 1.382411 2.482806 2.551184 3.654931 1.527158 2.657707 3.219525 3.870202 4.438620 0.000000 4.263043 1.270656 2.482807 1.382411 3.654992 2.551236 2.657710 1.527153 3.219644 4.438627 3.870208 2.996325 0.000000 2.727024 5.613921 3.831146 4.567426 1.100561 3.342383 2.233002 3.444659 2.282836 2.250416 3.454223 2.662738 4.488320 0.000000 5.613724 2.727345 4.567465 3.831001 3.342385 1.100562 3.444667 2.233012 2.282838 3.454222 2.250412 4.488243 2.662794 4.356786 0.000000 2.701357 4.516604 3.176256 3.668070 2.199114 3.202632 1.105635 2.228532 3.362377 2.643532 3.275020 2.105026 3.396371 2.702374 4.199198 0.000000 4.516738 2.701160 3.668033 3.176345 3.202588 2.199106 2.228529 1.105634 3.362363 3.274934 2.643485 3.396423 2.104977 4.199156 2.702389 2.371065 0.000000 3.799022 3.799476 3.171744 3.171578 2.242056 2.242052 2.707506 2.707522 1.105075 3.433134 3.433129 2.984083 2.984243 2.699686 2.699680 3.785770 3.785777 0.000000 4.873257 4.873677 4.772057 4.771908 2.228184 2.228184 3.434600 3.434605 1.104051 2.677417 2.677408 4.223435 4.223561 2.707402 2.707408 4.277311 4.277291 1.796138 0.000000 4.425425 5.747337 5.187874 5.510726 2.221226 3.239909 2.709011 3.343794 3.385629 1.104728 2.248573 4.037331 4.857059 2.727625 4.247567 2.349848 3.360227 4.319319 3.765725 0.000000 5.036883 6.203889 5.764802 6.049877 2.199496 3.203700 3.496686 3.996783 2.853593 1.104687 2.227398 4.687109 5.392653 2.517177 4.083688 3.641315 4.345817 3.884760 2.687720 1.781560 0.000000 6.203735 5.037051 6.049936 5.764705 3.203692 2.199493 3.996804 3.496683 2.853574 2.227398 1.104687 5.392614 4.687135 4.083671 2.517178 4.345897 3.641284 3.884738 2.687691 2.991561 2.373368 0.000000 5.747411 4.425350 5.510749 5.187860 3.239928 2.221224 3.343854 2.709010 3.385630 2.248575 1.104728 4.857113 4.037294 4.247584 2.727611 3.360352 2.349809 4.319320 3.765717 2.433444 2.991552 1.781559 0.000000 2.503581 4.380481 1.022643 2.089149 4.422710 4.990500 3.423028 3.925401 4.578835 5.822162 6.130468 2.075531 3.363507 4.487413 5.506578 4.024142 4.662341 3.885662 5.553838 6.076948 6.619497 7.026117 6.528295 0.000000 4.380479 2.503592 2.089148 1.022643 4.990780 4.422968 3.925401 3.423022 4.579335 6.130624 5.822307 3.363507 2.075536 5.506920 4.487715 4.662123 4.023942 3.886328 5.554421 6.528275 7.026384 6.619735 6.076927 2.337976 0.000000 1.1115069 0.8751490 0.5543515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5053 LenP2D= 17997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -608.978708457210 -608.613080703232 0.365627753978 -609.085880417219 -0.472799713988 -609.305118646869 -0.219238229650 -609.310684467472 -0.005565820603 -609.311524987670 -0.000840520197 -609.311684448282 -0.000159460612 -609.311707844540 -0.000023396259 -609.311708921419 -0.000001076879 -609.311692704673 0.000016216746 -609.311693126713 -0.000000422040 -609.311692876776 0.000000249937 -609.311693205615 -0.000000328839 -609.311693208962 -0.000000003346 -609.311693209810 -0.000000000848 -609.311693209945 -0.000000000135 -609.311693209934 0.000000000012 -609.311693210 17 6.069472603356e+02 -3.118114901875e+03 1.053943240236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25493361e-02 1.31874830e-05 -2.05399162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002603891 -0.074141481 -0.000418921 -0.002607262 0.074139239 -0.000377792 -0.008054680 -0.002723858 0.002385907 -0.008045844 0.002721340 0.002419852 -0.002535297 -0.003484831 -0.000671423 -0.002536778 0.003485972 -0.000674630 -0.004975542 -0.003928715 0.005588936 -0.004966134 0.003926845 0.005607745 -0.000205821 0.000000190 0.004114902 -0.002221836 -0.006894417 -0.001131078 -0.002221709 0.006893677 -0.001128717 0.022300089 0.050779164 -0.003064334 0.022281547 -0.050773214 -0.003146484 0.001121211 -0.001893832 0.001234358 0.001120905 0.001894195 0.001234345 0.002015664 -0.000860297 -0.008083067 0.002013632 0.000860478 -0.008083298 0.005935651 0.000001062 -0.000949062 -0.005297306 -0.000000250 -0.000410038 0.001359417 -0.002429671 0.003225944 -0.001293175 -0.000838792 -0.002314439 -0.001292413 0.000838460 -0.002314664 0.001358657 0.002429423 0.003226148 -0.005323870 -0.003944392 0.001867485 -0.005325214 0.003943704 0.001862328 0.074141481 0.015492948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.322362855535 -609.322824978152 -0.000462122617 -609.322793296603 0.000031681549 -609.322831313727 -0.000038017124 -609.322914378378 -0.000083064652 -609.322914288906 0.000000089472 -609.322914764836 -0.000000475930 -609.322914905315 -0.000000140479 -609.322915023668 -0.000000118353 -609.322915026718 -0.000000003050 -609.322915026777 -0.000000000059 -609.322915026779 -0.000000000002 -609.322915027 12 6.064478228272e+02 -3.103048265271e+03 1.046667528641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743003 -18.743000 -14.083383 -14.083353 -10.015551 -10.015536 -9.927847 -9.927791 -9.913024 -9.913019 -9.899524 -9.898875 -9.898817 -0.984909 -0.953285 -0.918217 -0.809274 -0.782530 -0.709686 -0.676893 -0.643269 -0.613037 -0.596152 -0.551952 -0.514831 -0.506213 -0.486780 -0.479609 -0.452516 -0.431671 -0.402118 -0.396154 -0.392383 -0.369977 -0.363188 -0.358068 -0.333213 -0.313197 -0.311080 -0.310607 -0.304886 -0.294284 -0.288755 -0.278694 -0.272111 -0.215001 -0.213765 -0.197456 -0.056956 -0.013533 0.027522 0.037518 0.075800 0.085013 0.094568 0.105845 0.106157 0.110677 0.118956 0.119733 0.127725 0.142694 0.152298 0.159381 0.170549 0.174757 0.189908 0.201690 0.207522 0.211918 0.218063 0.243767 0.252911 0.264424 0.273179 0.273700 0.275815 0.283360 0.299153 0.311233 0.318610 0.356760 0.358657 0.379638 0.394918 0.395041 0.408535 0.410707 0.425225 0.432231 0.437228 0.447973 0.452954 0.454369 0.460750 0.474188 0.490154 0.491087 0.493713 0.516878 0.518260 0.551129 0.561021 0.581924 0.619078 0.648326 0.661401 0.713688 0.741996 0.766117 0.770013 0.809822 0.813448 0.819846 0.855643 0.857634 0.862102 0.883480 0.892145 0.957782 0.968173 1.000428 1.026216 1.064138 1.086398 1.091652 1.117532 1.119615 1.139743 1.173890 1.197138 1.223502 1.236813 1.239411 1.342248 1.352896 1.434603 1.498427 1.526032 1.662989 1.738445 22.382358 22.483343 22.521165 22.607690 22.611312 22.639841 22.664330 22.670538 22.692759 31.392649 31.465720 41.539666 41.578173 29.117417 29.117915 22.046605 22.044741 15.955949 15.957467 15.957410 15.955646 15.958086 15.958509 15.956804 15.958860 15.957180 2.121645 2.518450 2.510719 1.297069 2.287661 1.474629 1.486003 1.419612 1.611209 1.588321 1.656628 1.582044 1.354969 1.411916 1.203788 1.040149 1.084877 1.380451 1.465891 1.590173 1.479270 2.158476 1.708414 1.478203 1.236924 1.392200 1.391844 1.342880 1.316283 1.437555 1.932467 1.400481 2.301411 2.387499 2.231211 2.049528 2.265446 1.243861 2.671198 1.217818 1.246229 1.280831 1.205766 1.792591 1.331640 1.474778 1.210533 1.172405 1.315272 1.790000 1.513618 1.069465 1.545779 1.265303 1.511237 1.786160 1.280423 1.473400 1.402417 1.622958 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85918 0.97277 0.86466 1.27507 1.02364 1.07429 0.45587 0.22027 0.39002 1.13253 0.85918 0.97276 0.86467 1.27508 1.02363 1.07429 0.45587 0.22025 0.39003 1.15919 0.83112 0.83214 0.70272 1.03056 0.85750 1.20126 0.19085 0.07083 0.43925 1.15919 0.83112 0.83214 0.70272 1.03048 0.85750 1.20134 0.19076 0.07084 0.43933 1.17439 0.81406 0.72747 0.59440 0.83745 0.92058 0.83514 0.01019 0.22067 0.04435 1.17439 0.81406 0.72747 0.59440 0.83744 0.92058 0.83514 0.01019 0.22068 0.04434 1.17431 0.81403 0.72287 0.60718 0.86451 0.85376 0.91334 0.07108 0.03826 0.15067 1.17431 0.81403 0.72287 0.60718 0.86451 0.85375 0.91335 0.07107 0.03823 0.15067 1.17432 0.81417 0.72271 0.64059 0.92509 0.84091 0.88656 0.31948 0.07992 0.10858 1.17432 0.81422 0.72327 0.63961 0.88287 0.85405 0.90962 0.15313 0.11141 0.21920 1.17432 0.81422 0.72327 0.63960 0.88288 0.85405 0.90962 0.15314 0.11139 0.21922 1.17453 0.81400 0.78935 0.23994 0.86792 0.86307 0.75434 0.11799 0.05129 0.17158 1.17453 0.81400 0.78935 0.23995 0.86792 0.86309 0.75432 0.11802 0.05131 0.17154 0.51555 0.20173 0.51555 0.20174 0.51261 0.23163 0.51261 0.23165 0.51537 0.24779 0.51418 0.25283 0.51576 0.27093 0.51566 0.24935 0.51566 0.24935 0.51576 0.27092 0.48586 0.18153 0.48586 0.18152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C H H H H H H H H H H H H -0.268285 -0.268287 -0.315417 -0.315415 -0.178702 -0.178704 -0.210021 -0.209969 -0.512340 -0.481705 -0.481707 0.155987 0.155966 0.282724 0.282710 0.255760 0.255747 0.236842 0.232991 0.213319 0.234986 0.234985 0.213322 0.332602 0.332612 0.00000 1.02503111e-01 1.00994727e-05 -2.16217518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2605 0.0000 -0.5496 0.6082 -60.7379 -101.7891 -73.6894 0.0039 -3.4529 -0.0025 18.0009 -23.0503 5.0494 0.0039 -3.4529 -0.0025 68.4862 -0.0113 6.6306 -27.8844 0.0146 -16.6882 3.6761 -0.0046 -3.7441 0.0004 -1194.2246 -1273.9914 -251.6419 0.0239 -26.5893 -0.0166 -0.0898 3.8008 -0.0432 -427.1423 -273.9431 -206.9110 -0.0021 -4.3825 -0.0178 0 -609.322915 9.231E-9 4.782E-4 13.3832348,-17.1373185,3.7540837,0.0029018,-2.5671216,-0.0018568 C01 [X(C9H12N2O2)] 0.1025031 0.0000101 -0.2162175 @ -0.000354723 0.001155213 -0.000261639 -0.000354734 -0.001155796 -0.000261919 0.000937466 0.000342179 -0.000557698 0.000943639 -0.000341841 -0.000541736 0.000095013 0.000023807 0.000172058 0.000096123 -0.000023741 0.000173235 0.000224736 -0.000020432 -0.000120728 0.000224300 0.000020701 -0.000123745 -0.000248615 0.000000208 0.000033627 -0.000004252 0.000251763 -0.000201708 -0.000004373 -0.000251721 -0.000201388 -0.000472824 -0.002006024 0.001060169 -0.000473996 0.002006442 0.001057315 -0.000115847 0.000146294 -0.000067102 -0.000115951 -0.000146398 -0.000067139 0.000091157 0.000077346 -0.000022044 0.000090824 -0.000077833 -0.000021397 -0.000023228 -0.000000095 -0.000128729 0.000060337 0.000000098 -0.000165538 -0.000040996 -0.000025709 0.000016323 -0.000110873 -0.000031556 0.000116146 -0.000110942 0.000031334 0.000116148 -0.000041138 0.000025699 0.000016333 -0.000144603 -0.000041040 -0.000006940 -0.000146501 0.000041101 -0.000011906 168.10849999999994 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292264 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1392.inp" -scrdir="/scratch/" chk=000292264-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002012 0.000482 0.015014 0.004018 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.640484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.6100037563 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526429 0.000000 2.291378 3.618725 0.000000 3.618720 2.291380 1.419494 0.000000 3.085486 4.707016 3.583580 4.010814 0.000000 4.706846 3.085711 4.010866 3.583471 2.286157 0.000000 2.462073 3.845523 2.489487 2.904985 1.571272 2.465519 0.000000 3.845521 2.462067 2.904980 2.489484 2.465507 1.571277 1.579004 0.000000 4.019129 4.019491 3.736425 3.736293 1.555398 1.555398 2.423003 2.423010 0.000000 4.387189 5.287635 4.912345 5.134980 1.557526 2.455479 2.528961 2.980671 2.414511 0.000000 5.287563 4.387272 5.135029 4.912282 2.455484 1.557524 2.980703 2.528953 2.414507 1.576228 0.000000 1.270656 4.263046 1.382412 2.482806 2.551184 3.654932 1.527158 2.657707 3.219525 3.870201 4.438620 0.000000 4.263043 1.270657 2.482806 1.382411 3.654991 2.551236 2.657710 1.527153 3.219644 4.438627 3.870209 2.996325 0.000000 2.727024 5.613921 3.831146 4.567426 1.100561 3.342384 2.233002 3.444659 2.282836 2.250416 3.454223 2.662738 4.488319 0.000000 5.613724 2.727345 4.567464 3.831001 3.342385 1.100562 3.444667 2.233013 2.282838 3.454222 2.250413 4.488243 2.662794 4.356786 0.000000 2.701357 4.516604 3.176256 3.668069 2.199114 3.202632 1.105635 2.228532 3.362376 2.643531 3.275020 2.105026 3.396371 2.702374 4.199198 0.000000 4.516738 2.701160 3.668033 3.176346 3.202588 2.199106 2.228529 1.105634 3.362363 3.274934 2.643486 3.396423 2.104977 4.199156 2.702389 2.371065 0.000000 3.799021 3.799476 3.171743 3.171578 2.242056 2.242052 2.707506 2.707522 1.105076 3.433134 3.433129 2.984083 2.984243 2.699685 2.699680 3.785770 3.785778 0.000000 4.873258 4.873677 4.772056 4.771908 2.228184 2.228184 3.434600 3.434605 1.104052 2.677417 2.677408 4.223435 4.223560 2.707402 2.707408 4.277311 4.277292 1.796139 0.000000 4.425425 5.747337 5.187874 5.510725 2.221226 3.239910 2.709011 3.343794 3.385629 1.104728 2.248573 4.037331 4.857059 2.727625 4.247567 2.349848 3.360227 4.319319 3.765725 0.000000 5.036883 6.203889 5.764803 6.049877 2.199496 3.203701 3.496687 3.996784 2.853593 1.104688 2.227398 4.687109 5.392653 2.517177 4.083689 3.641316 4.345818 3.884761 2.687720 1.781561 0.000000 6.203734 5.037050 6.049935 5.764704 3.203691 2.199492 3.996804 3.496682 2.853573 2.227398 1.104687 5.392613 4.687135 4.083671 2.517178 4.345897 3.641284 3.884738 2.687690 2.991561 2.373368 0.000000 5.747411 4.425350 5.510748 5.187859 3.239928 2.221224 3.343853 2.709010 3.385630 2.248575 1.104727 4.857113 4.037294 4.247584 2.727611 3.360352 2.349808 4.319320 3.765717 2.433444 2.991553 1.781560 0.000000 2.503582 4.380481 1.022643 2.089149 4.422711 4.990500 3.423029 3.925400 4.578836 5.822162 6.130469 2.075532 3.363506 4.487413 5.506578 4.024143 4.662342 3.885662 5.553839 6.076949 6.619498 7.026117 6.528295 0.000000 4.380478 2.503593 2.089148 1.022643 4.990780 4.422968 3.925401 3.423021 4.579335 6.130624 5.822307 3.363507 2.075536 5.506920 4.487715 4.662123 4.023942 3.886328 5.554421 6.528275 7.026384 6.619734 6.076927 2.337975 0.000000 C9H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:25O1O1NNCCCCCCCC3C3HHHHHHHHHHHH/rB:;;s3;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1115068 0.8751491 0.5543515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5053 LenP2D= 17997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -608.978840028429 -608.317440595874 0.661399432555 -608.952959472192 -0.635518876318 -609.320511630820 -0.367552158629 -609.320804495338 -0.000292864518 -609.322713105880 -0.001908610541 -609.322865558765 -0.000152452885 -609.322890287316 -0.000024728552 -609.322892190294 -0.000001902978 -609.322890982425 0.000001207869 -609.322891097818 -0.000000115393 -609.322891120307 -0.000000022489 -609.322891428781 -0.000000308474 -609.322891432965 -0.000000004184 -609.322891435452 -0.000000002487 -609.322891435520 -0.000000000069 -609.322891435536 -0.000000000015 -609.322891436 17 6.064479149397e+02 -3.103048389942e+03 1.046667579810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097364. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.73D+02 1.28D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.61D+02 3.49D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 6.29D-01 8.30D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 4.36D-04 1.94D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 2.45D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 9.76D-13 9.58D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.92D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.782 -0.002 125.610 4.731 0.004 79.256 181.559 -0.011 275.566 11.257 0.016 135.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1150.500S 2018-04-10T05:26:22.000+02:00 -18.74300 -18.74300 -14.08338 -14.08335 -10.01555 -10.01554 -9.92784 -9.92779 -9.91302 -9.91302 -9.89952 -9.89887 -9.89882 -0.98491 -0.95328 -0.91822 -0.80927 -0.78253 -0.70968 -0.67689 -0.64327 -0.61304 -0.59615 -0.55195 -0.51483 -0.50621 -0.48678 -0.47961 -0.45251 -0.43167 -0.40212 -0.39615 -0.39238 -0.36998 -0.36319 -0.35807 -0.33321 -0.31320 -0.31108 -0.31061 -0.30489 -0.29428 -0.28875 -0.27869 -0.27211 -0.21500 -0.21376 -0.19746 -0.05696 -0.01353 0.02752 0.03752 0.07580 0.08501 0.09457 0.10584 0.10616 0.11068 0.11896 0.11973 0.12773 0.14269 0.15230 0.15938 0.17055 0.17476 0.18991 0.20169 0.20752 0.21192 0.21806 0.24377 0.25291 0.26442 0.27318 0.27370 0.27581 0.28336 0.29915 0.31123 0.31861 0.35676 0.35865 0.37964 0.39492 0.39504 0.40854 0.41071 0.42523 0.43223 0.43723 0.44797 0.45296 0.45437 0.46075 0.47419 0.49015 0.49109 0.49371 0.51688 0.51826 0.55113 0.56102 0.58193 0.61908 0.64832 0.66140 0.71369 0.74200 0.76611 0.77001 0.80982 0.81345 0.81985 0.85565 0.85763 0.86210 0.88349 0.89214 0.95778 0.96817 1.00043 1.02622 1.06414 1.08640 1.09165 1.11753 1.11961 1.13975 1.17389 1.19714 1.22350 1.23681 1.23941 1.34225 1.35289 1.43460 1.49843 1.52603 1.66299 1.73845 22.38236 22.48334 22.52117 22.60769 22.61131 22.63984 22.66433 22.67054 22.69276 31.39265 31.46572 41.53967 41.57817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C H H H H H H H H H H H H -0.268288 -0.268291 -0.315424 -0.315421 -0.178719 -0.178722 -0.209979 -0.209927 -0.512370 -0.481679 -0.481683 0.155982 0.155961 0.282723 0.282709 0.255749 0.255735 0.236849 0.233004 0.213311 0.234974 0.234974 0.213315 0.332603 0.332613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.268288 -0.268291 0.017179 0.017192 0.104004 0.103987 0.045770 0.045808 -0.042516 -0.033394 -0.033394 0.155982 0.155961 0.00000 1.05946303e-01 3.60702481e-05 2.14604569e-01 1.17782452e+02 -2.06741369e-03 1.25610215e+02 4.73131209e+00 3.65184596e-03 7.92563534e+01 -23.9774 -19.1064 0.0008 0.0008 0.0009 18.4257 49.0984 66.8731 174.4412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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